Information card for entry 7054855

Structure parameters

• Formula: C52 H84 Ce2 I2
• Calculated formula: C52 H84 Ce2 I2
• SMILES: [Ce]123456789([I][Ce]%10%11%12%13%14%15%16%17([I]1)([c]1([cH]%10[c]%11([cH]%12[cH]%131)C(C)(C)C)C(C)(C)C)[c]1([cH]%14[c]%15([cH]%16[cH]%171)C(C)(C)C)C(C)(C)C)([c]1([cH]2[c]3([cH]4[cH]51)C(C)(C)C)C(C)(C)C)[c]1([cH]6[c]7([cH]8[cH]91)C(C)(C)C)C(C)(C)C
• Title of publication: A structural investigation of heteroleptic lanthanide substituted cyclopentadienyl complexes
• Authors of publication: Ortu, Fabrizio; Fowler, Jonathan M.; Burton, Matthew; Formanuik, Alasdair; Mills, David P.
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 10
• Pages of publication: 7633
• a: 10.5085 ± 0.0005 Å
• b: 11.3227 ± 0.0004 Å
• c: 23.7712 ± 0.0008 Å
• α: 90.523 ± 0.003°
• β: 98.515 ± 0.003°
• γ: 104.372 ± 0.003°
• Cell volume: 2706.58 ± 0.19 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0641
• Weighted residual factors for all reflections included in the refinement: 0.0728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No